(1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile

C42H39F3N8O4 — CID 166551270

About (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile

(1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile (PubChem CID 166551270) has the molecular formula C42H39F3N8O4 and a molecular weight of 776.82 g/mol. Its IUPAC name is (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile.

Molecular Properties

• Compound Name: (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile
• PubChem CID: 166551270
• Molecular Formula: C42H39F3N8O4
• Molecular Weight: 776.82 g/mol
• Exact Mass: 776.30
• IUPAC Name: (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC(C#N)[C@@H](C5)N6C(=O)C=C)nc(OC[C@]5([C@H](C)C#N)C[C@@H](F)CN5C5CCOCC5)nc4c3F)c12
• InChI: InChI=1S/C42H39F3N8O4/c1-4-30-33(44)7-6-24-13-29(54)14-31(36(24)30)38-37(45)39-32(18-48-38)40(51-20-28-12-25(17-47)34(21-51)53(28)35(55)5-2)50-41(49-39)57-22-42(23(3)16-46)15-26(43)19-52(42)27-8-10-56-11-9-27/h1,5-7,13-14,18,23,25-28,34,54H,2,8-12,15,19-22H2,3H3/t23-,25?,26-,28-,34-,42+/m1/s1
• InChIKey: FQXMOXXPBDKOAQ-SHULASOTSA-N
• XLogP: 5.43
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.82
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

The IUPAC name of (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile (CID 166551270) is (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile.

What is the SMILES notation for (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

The canonical SMILES for (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC(C#N)[C@@H](C5)N6C(=O)C=C)nc(OC[C@]5([C@H](C)C#N)C[C@@H](F)CN5C5CCOCC5)nc4c3F)c12.

What is the InChIKey of (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

The InChIKey is FQXMOXXPBDKOAQ-SHULASOTSA-N. The full InChI is InChI=1S/C42H39F3N8O4/c1-4-30-33(44)7-6-24-13-29(54)14-31(36(24)30)38-37(45)39-32(18-48-38)40(51-20-28-12-25(17-47)34(21-51)53(28)35(55)5-2)50-41(49-39)57-22-42(23(3)16-46)15-26(43)19-52(42)27-8-10-56-11-9-27/h1,5-7,13-14,18,23,25-28,34,54H,2,8-12,15,19-22H2,3H3/t23-,25?,26-,28-,34-,42+/m1/s1.

What are the key properties of (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

(1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile has a molecular weight of 776.82 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[2-[[(2R,4R)-2-[(1S)-1-cyanoethyl]-4-fluoro-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile is sourced from PubChem (CID 166551270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).